3-(4-bromohexyl)-1-butan-2-ylpyrazole

C13H23BrN2 — CID 64779134

IUPAC3-(4-bromohexyl)-1-butan-2-ylpyrazole
SMILESCCC(Br)CCCc1ccn(C(C)CC)n1
InChIInChI=1S/C13H23BrN2/c1-4-11(3)16-10-9-13(15-16)8-6-7-12(14)5-2/h9-12H,4-8H2,1-3H3
InChIKeyXDIYXIXXIDGJKI-UHFFFAOYSA-N
MW287.25 g/mol
LogP4.35
Rot. Bonds7

About 3-(4-bromohexyl)-1-butan-2-ylpyrazole

3-(4-bromohexyl)-1-butan-2-ylpyrazole (PubChem CID 64779134) has the molecular formula C13H23BrN2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-(4-bromohexyl)-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-bromohexyl)-1-butan-2-ylpyrazole
PubChem CID64779134
Molecular FormulaC13H23BrN2
Molecular Weight287.25 g/mol
Exact Mass286.10
IUPAC Name3-(4-bromohexyl)-1-butan-2-ylpyrazole
SMILESCCC(Br)CCCc1ccn(C(C)CC)n1
InChIInChI=1S/C13H23BrN2/c1-4-11(3)16-10-9-13(15-16)8-6-7-12(14)5-2/h9-12H,4-8H2,1-3H3
InChIKeyXDIYXIXXIDGJKI-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
CID 64778955
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
6-(1-butan-2-ylpyrazol-3-yl)-2-methylhexan-3-amine
CID 64778152
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-3-amine
CID 64783818
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
CID 64783810
1-butan-2-yl-3-propan-2-ylpyrazole
CID 66015540

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromohexyl)-1-butan-2-ylpyrazole?
The IUPAC name of 3-(4-bromohexyl)-1-butan-2-ylpyrazole (CID 64779134) is 3-(4-bromohexyl)-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-(4-bromohexyl)-1-butan-2-ylpyrazole?
The canonical SMILES for 3-(4-bromohexyl)-1-butan-2-ylpyrazole is CCC(Br)CCCc1ccn(C(C)CC)n1.
What is the InChIKey of 3-(4-bromohexyl)-1-butan-2-ylpyrazole?
The InChIKey is XDIYXIXXIDGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2/c1-4-11(3)16-10-9-13(15-16)8-6-7-12(14)5-2/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-(4-bromohexyl)-1-butan-2-ylpyrazole?
3-(4-bromohexyl)-1-butan-2-ylpyrazole has a molecular weight of 287.25 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromohexyl)-1-butan-2-ylpyrazole is sourced from PubChem (CID 64779134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).